dimethyl({4-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 351358
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H32N4O/c1-5-8-19-15-21(25(4)23-19)22(27)26-14-7-6-9-20(26)18-12-10-17(11-13-18)16-24(2)3/h10-13,15,20H,5-9,14,16H2,1-4H3
• InChIKey: VRRLMOXIYVYDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31454325
• LogD (pH = 7.4): 1.9448888
• Log P: 3.4715772
• 摩尔折射率: 122.4976 cm^3
• 极化性: 42.3028 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6